Y4Al18(NiRh)3

High-Entropy Materials HEA

MP-ID: mp-3292305 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Y4Al18(NiRh)3

MP-ID

mp-3292305

Elements

Sites

Density

4.8941

g/cm³

Volume

449.93

Å³

Cell a

7.4394

Cell b

7.4394

Cell c

9.3057

α Angle

89.94

β Angle

89.94

γ Angle

119.12

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
9.50	9.3057	1.9	(0,0,0,1)
13.62	6.4992	17.6	(1,0,-1,0)
13.81	6.4139	1.2	(1,-1,0,0)
16.62	5.3327	8.6	(1,0,-1,1)
16.65	5.3240	2.0	(0,1,-1,-1)
16.65	5.3240	2.0	(1,0,-1,-1)
16.79	5.2810	1.2	(1,-1,0,1)
19.07	4.6529	12.4	(0,0,0,2)
23.60	3.7692	10.1	(1,1,-2,0)
23.62	3.7662	7.0	(1,-1,0,2)
23.93	3.7193	19.7	(2,-1,-1,0)
25.48	3.4959	4.4	(1,1,-2,1)
25.52	3.4910	9.0	(1,1,-2,-1)
25.79	3.4548	19.0	(2,-1,-1,1)
25.81	3.4525	9.2	(2,-1,-1,-1)
27.45	3.2496	5.0	(2,0,-2,0)
27.82	3.2069	3.2	(2,-2,0,0)
29.09	3.0696	3.7	(2,0,-2,1)
29.12	3.0663	6.6	(2,0,-2,-1)
30.49	2.9317	21.8	(1,1,-2,2)
30.55	2.9259	21.3	(1,1,-2,-2)
30.76	2.9066	42.7	(2,-1,-1,2)
30.79	2.9038	43.1	(2,-1,-1,-2)
31.95	2.8013	1.7	(1,0,-1,3)

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Energy Properties

Formation Energy/atom

-0.77264

eV/atom

Energy/atom

-11.87214

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.8721

eV/atom

Volume/atom

16.07

Å³

c/a Ratio

1.2509

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0406

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6520

J/mol·K

Ω Parameter

0.3820

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.612%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2777

smaller = more stable mixing

VEC

4.393

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.035

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7507

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfihd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292305

Reference Citation

The crystal structure and related material properties of Y4Al18(NiRh)3 were obtained from the Materials Project database (MP-ID: mp-3292305, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Y4Al18(NiRh)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.43939169
_cell_length_b   7.43939182
_cell_length_c   9.30574073
_cell_angle_alpha   89.94178747
_cell_angle_beta   89.94178467
_cell_angle_gamma   119.11819958
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4Al18(NiRh)3
_chemical_formula_sum   'Y4 Al18 Ni3 Rh3'
_cell_volume   449.93145578
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Y  Y0  1  0.99336663  0.67314072  0.24992441  1.0
  Y  Y1  1  0.00538399  0.32587608  0.75043427  1.0
  Y  Y2  1  0.67412392  0.99461601  0.24956573  1.0
  Y  Y3  1  0.32685928  0.00663337  0.75007559  1.0
  Al  Al4  1  0.13287393  0.13299605  0.24962922  1.0
  Al  Al5  1  0.86700395  0.86712607  0.75037078  1.0
  Al  Al6  1  0.99973321  0.33887554  0.07336527  1.0
  Al  Al7  1  0.00137609  0.66282200  0.92633358  1.0
  Al  Al8  1  0.00289123  0.66314303  0.57372042  1.0
  Al  Al9  1  0.33685697  0.99710877  0.42627958  1.0
  Al  Al10  1  0.00371527  0.33844044  0.42628959  1.0
  Al  Al11  1  0.66155956  0.99628473  0.57371041  1.0
  Al  Al12  1  0.66112446  0.00026679  0.92663473  1.0
  Al  Al13  1  0.33717800  0.99862391  0.07366642  1.0
  Al  Al14  1  0.33378144  0.33501150  0.54592481  1.0
  Al  Al15  1  0.66498850  0.66621856  0.45407519  1.0
  Al  Al16  1  0.66454024  0.66539414  0.04557366  1.0
  Al  Al17  1  0.33460586  0.33545976  0.95442634  1.0
  Al  Al18  1  0.34197003  0.55555685  0.24957587  1.0
  Al  Al19  1  0.65763209  0.44787105  0.75272698  1.0
  Al  Al20  1  0.55212895  0.34236791  0.24727302  1.0
  Al  Al21  1  0.44444315  0.65802997  0.75042413  1.0
  Ni  Ni22  1  0.67151572  0.32848428  1.00000000  1.0
  Ni  Ni23  1  0.32836072  0.67163928  0.00000000  1.0
  Ni  Ni24  1  0.32908112  0.67091888  0.50000000  1.0
  Rh  Rh25  1  0.67238853  0.32761147  0.50000000  1.0
  Rh  Rh26  1  0.99965822  0.00034178  0.00000000  1.0
  Rh  Rh27  1  0.00085794  0.99914206  0.50000000  1.0

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